Crystal Research and Technology最新文献_第10页

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods 蒽的分子对接和 DFT 计算：量子化学方法的启示

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-26 DOI: 10.1002/crat.202300150

Rajendran Vijayakumar, Arangarajan Viji, Karuppaiya Vanasundari, Vadivel Balachandran, Antony Prabhu Arockia Dass

引用次数: 0

Thermoluminescence Studies of High Energy X-Rays Irradiated Dy3+ Doped Mg0.65Zn0.3Al2O4:0.05Dy Nanophosphor 高能 X 射线辐照 Dy3+ 掺杂 Mg0.65Zn0.3Al2O4:0.05Dy 纳米磷的热致发光研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-25 DOI: 10.1002/crat.202300223

Pankaj Pathak, Manisha Singh, Pankaj Kumar Mishra, Ajay Mittal, Snehal Jani, Ranjeet Brajpuriya

{"title":"Thermoluminescence Studies of High Energy X-Rays Irradiated Dy3+ Doped Mg0.65Zn0.3Al2O4:0.05Dy Nanophosphor","authors":"Pankaj Pathak, Manisha Singh, Pankaj Kumar Mishra, Ajay Mittal, Snehal Jani, Ranjeet Brajpuriya","doi":"10.1002/crat.202300223","DOIUrl":"10.1002/crat.202300223","url":null,"abstract":"The solution combustion synthesis method is employed to prepare Magnesium, Zinc, Aluminate doped with dysprosium (Dy3+) using the general formula Mg(1-x-y) Zn(y)Al2O4:xDy (x = 0.05 and y = 0.3 mol%). From X-ray diffraction studies, the crystal structure belongs to a cubic close-packed spinel structure with space group Fd3ˉm and an average crystallite size is 26.18 nm. In the Fourier transform infrared spectra, the peaks at 683.69 cm−1, 503.12 cm−1 correspond to the AlO6 groups. The peak temperature (Tm) from the Thermoluminescent glow curve is recorded at 235°C, 237°C, and 235°C, at irradiation doses of 600 Gy, 800 Gy, and 1000 Gy, respectively. The kinetic parameters are evaluated from the thermoluminescent glow curve by calculating the activation energy (E), order of kinetics (b), and frequency factor (s−1). Nanophosphor Mg0.65Zn0.3Al2O4:0.05Dy shows sub linear dose relationship at doses 600–675 Gy and 925–1000 Gy. Further, at doses between 675 and 925 Gy, it shows a super linear relationship. The optimum activation energy (E) of 0.77–0.82 eV and negligible fading make it suitable for high radiation thermoluminescent dosimetry.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139036728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Stereographic Projection of Theoretical Orientation Relationships Between Crystals of Any Types in Phase Transformation and Precipitation 相变和沉淀中任何类型晶体之间理论定向关系的立体投影

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-25 DOI: 10.1002/crat.202300242

Youliang He

{"title":"Stereographic Projection of Theoretical Orientation Relationships Between Crystals of Any Types in Phase Transformation and Precipitation","authors":"Youliang He","doi":"10.1002/crat.202300242","DOIUrl":"10.1002/crat.202300242","url":null,"abstract":"Stereographic projection is a classic technology to represent the angular relationships of lattice planes and directions. In some cases, it is necessary to project arbitrary lattice planes or directions of a crystal onto an arbitrary lattice plane of another crystal, e.g., when representing orientation relationships (ORs) in phase transformation or precipitation. Commercial EBSD (electron backscatter diffraction) software cannot illustrate theoretical orientation relationships based purely on the parallelism conditions. This work presents a generalized and unified formulation for stereographic projection of any lattice planes or directions onto any lattice planes of any crystals in the 32 point groups, which is utilized to represent the theoretical orientation relationships between any crystal types. Examples are given to illustrate the correlations of common orientation relationships in both cubic and hexagonal crystals. A procedure is also established to color code and simultaneously project all low-index Miller/Bravais planes or directions of a crystal onto an arbitrary lattice plane of the same crystal, which can be utilized to visualize the crystal symmetry and determine the standard stereographic triangle (SST). All these illustrations are realized in a computer program written in C++ using the OpenGL graphic libraries.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139036521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Preparation and Characterization of Nanocomposite Perovskite Cathode Materials La0.3Sr0.7Fe0.4Ti0.6O3-δ (LSFT) for Low-Temperature SOFCs with Incorporation of Graphene Oxide (GO) 用于低温 SOFC 的掺入石墨烯氧化物 (GO) 的纳米复合包晶阴极材料 La0.3Sr0.7Fe0.4Ti0.6O3-δ (LSFT) 的制备与表征

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-25 DOI: 10.1002/crat.202300197

Khalil Ahmad, Ghazanfar Abbas, M. Ashfaq Ahmad, Zafarullah kazim, Tariq Munir

{"title":"Preparation and Characterization of Nanocomposite Perovskite Cathode Materials La0.3Sr0.7Fe0.4Ti0.6O3-δ (LSFT) for Low-Temperature SOFCs with Incorporation of Graphene Oxide (GO)","authors":"Khalil Ahmad, Ghazanfar Abbas, M. Ashfaq Ahmad, Zafarullah kazim, Tariq Munir","doi":"10.1002/crat.202300197","DOIUrl":"10.1002/crat.202300197","url":null,"abstract":"The porous and mixed ionic electronic cathode conductor plays a vital role in the efficient working of low-temperature solid oxide fuel cells. Perovskite composite cathode material La0.3Sr0.7Fe0.4Ti0.6O3-δ (LSFT) is synthesized using the sol–gel method. Graphene oxide (GO) is integrated in 1 and 1.5 wt.% into the perovskite LSFT cathode to use as a cathode for low-temperature solid oxide fuel cell (LT-SOFC). Crystal structure analysis is studied by XRD and the crystalline size of samples is determined in the range of 103–73 nm. SEM analysis is used to characterize homogeneous and porous morphology. The FTIR spectral analysis is examined for proposed nanocomposite cathode materials. The electrical conductivities are carried out by four probe method in air atmosphere in the temperature range 300–600 °C and enhanced conductivity is obtained 7 Scm−1 for LSFT-1.5 wt.% GO sample. For the same sample, a minimum value of area-specific resistance (ASR) of 0.02 Ωcm2 is obtained. The performance of three-layer fuel cells is tested by supplying H2 fueled at the anode and oxygen at the cathode terminal of the cell and peak power density is determined to be 362 mWcm−2 for GO incorporated fuel cell. The prepared cathode can be proposed as a potential candidate for low-temperature solid oxide fuel cells.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139036527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Pb/FeSe Interfaces Designed for Optical Communication Technology 专为光通信技术设计的铅/铁硅合金界面

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-25 DOI: 10.1002/crat.202300266

Seham R. Alharbi, Atef Fayez Qasrawi, Sabah E. Algarni

{"title":"Pb/FeSe Interfaces Designed for Optical Communication Technology","authors":"Seham R. Alharbi, Atef Fayez Qasrawi, Sabah E. Algarni","doi":"10.1002/crat.202300266","DOIUrl":"10.1002/crat.202300266","url":null,"abstract":"Herein, thin films of FeSe are coated onto glass and semitransparent Pb substrate of thicknesses of 200 nm. The produced glass/FeSe (GFS) and Pb/FeSe (PFS) are structurally, compositionally, and optically characterized. It is observed that Pb substrates induced the crystallinity of cubic FeSe and cubic PbSe. On average, 21% of the phases in FeSe films are identified as PbSe. Due to the strong orbital overlapping between Pb and FeSe, Pb substrate increases the light absorption, the dielectric constant, the optical conductivity, and the terahertz cutoff frequency by ≈150 %, 180 %, 263 %, and 101 %, respectively. In addition the direct and indirect energy bandgaps shrink from 2.49 and 2.80 to 2.41 and 2.50 eV, respectively. Moreover, treating GFS and PFS as terahertz optical resonators have shown that Pb substrates enhanced the drift mobility and increased the plasmon frequency making it adequate for 6G technology applications. An important feature of the PFS optical resonator is the stability of the terahertz cutoff frequency at 16 THz in the visible range of light. This feature together with the enhanced optical absorption in the visible light region makes the PFS films attractive for visible light communication technology.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139036773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study of Geometrical, Electronic Structure, Spectral, and NLO Properties of Phenyl-Based Azo Dyes of Dye Sensitizer for Solar Cells: A Theoretical Study 用于太阳能电池染料敏化剂的苯基偶氮染料的几何、电子结构、光谱和 NLO 特性研究：理论研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-23 DOI: 10.1002/crat.202300138

K.S. Dhivya, K. Karthika, N. Jothibasker, P. Srinivasan

引用次数: 0

A Comparative Study on the Structural and Optical Properties of NiMoO4 Nanomaterials Synthesized by Hydrothermal and Solvothermal Route 水热法和溶热法合成的 NiMoO4 纳米材料的结构和光学特性比较研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-21 DOI: 10.1002/crat.202300178

Ramappa Sangappa Kuri, B. V. Sahana, M. Uday Kumar, R. Swetha, Latha Kumari

{"title":"A Comparative Study on the Structural and Optical Properties of NiMoO4 Nanomaterials Synthesized by Hydrothermal and Solvothermal Route","authors":"Ramappa Sangappa Kuri, B. V. Sahana, M. Uday Kumar, R. Swetha, Latha Kumari","doi":"10.1002/crat.202300178","DOIUrl":"10.1002/crat.202300178","url":null,"abstract":"In the present work, a transition metal-based ternary oxide of NiMoO4 nanomaterials is prepared by both hydrothermal and solvothermal methods with various synthesis conditions. Structural evolution as a function of increase in calcination temperature is also discussed. Scanning electron microscope (SEM) analysis presents the surface morphology of as-prepared samples with an apparent change in the particle size under different synthesis conditions. Energy Dispersive X-ray spectroscopy (EDAX) analysis confirms the chemical composition of the nanomaterials. Structural analysis by X-Ray powder Diffraction (XRD) exhibits the formation of 𝛼 and β-phase of NiMoO4 and further pure 𝛼-phase is observed at calcination temperature of 650 °C. Fourier Transform Infrared spectroscopy (FTIR) indicates various functional groups present in NiMoO4 sample. UV–vis absorption spectra present a broad peak around 220–450 nm. A direct and indirect energy band gap of ≈2.2 and ≈1.9 eV, respectively is calculated for NiMoO4 nanomaterials synthesized at 180 and 220 °C for 24 h and calcinated at 650 °C. NiMoO4 nanomaterials and their composites find an application as electrode materials in supercapacitor.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138949471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Groupoid Analysis of Pyroxenes 辉石的类群分析

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-17 DOI: 10.1002/crat.202300244

Massimo Nespolo, Berthold Stoeger

引用次数: 0

Synthesis and Characterization of Single Crystals of Creatininium Hydrochloride for Third-Order NLO Applications 用于三阶 NLO 应用的盐酸肌酸酐单晶的合成与表征

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-15 DOI: 10.1002/crat.202300133

S. R. Meeraa, M. Parthasarathy

引用次数: 0

Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2-Amino-1-methyl-4-oxo-4, 5-dihydro-1H-imidazol-3-ium 4-methyl-benzene-sulfonate 高效有机 NLO 晶体：2-氨基-1-甲基-4-氧代-4, 5-二氢-1H-咪唑-3-鎓 4-甲基苯磺酸盐的生长、光学、热学、抗菌活性和计算研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2023-12-15 DOI: 10.1002/crat.202300141

L. Shyla, A. S. Jebamalar, G. Vinitha

{"title":"Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2-Amino-1-methyl-4-oxo-4, 5-dihydro-1H-imidazol-3-ium 4-methyl-benzene-sulfonate","authors":"L. Shyla, A. S. Jebamalar, G. Vinitha","doi":"10.1002/crat.202300141","DOIUrl":"10.1002/crat.202300141","url":null,"abstract":"A good organic single crystal of 2-Amino-1-methyl-4-oxo-4, 5-di-hydro-1H-imidazol-3-ium 4-methyl-benzene-sulfonate (2ADPTS) is grown by slow evaporation technique, and the orthorhombic system with noncentrosymmetric space group (P212121) is corroborated by single-crystal X-ray diffraction analysis. The structural parameters of the 2ADPTS crystal are investigated and weighted up with the theoretical interpretation. The Hydrogen–Hydrogen interaction with (43.6%) in 2ADPTS promotes crystal structure packing stabilization. The presence of various functional groups and chemical composition of the 2ADPTS compound is identified by FTIR and FT-Raman spectroscopy. The natural bond orbital evaluation interprets all the possible hydrogen bonding interactions and charge delocalizations in the crystal structure. Thermal analysis confirmed the thermal stability of the 2ADPTS crystal. The absorption spectrum of the 2ADPTS crystal is recorded using UV–Vis spectroscopy. The third-order nonlinear property of the 2ADPTS crystal is confirmed by using the Z-scan technique. The higher significant antibacterial activity of 2ADPTS is carried out by the standard Kirby-Bauer test against four pathogenic bacteria commonly called the agar well diffusion process.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138685659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0